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Title: | Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium |
Author: | Amoza Dávila, Martín Maxwell Villacorta, Lindley Andrés Aliaga-Alcalde, Núria Gómez Coca, Silvia Ruiz Sabín, Eliseo |
Keywords: | Propietats magnètiques Fonons Ferromagnetisme Magnetic properties Phonons Ferromagnetism |
Issue Date: | 28-Sep-2021 |
Publisher: | Wiley-VCH |
Abstract: | We report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non-Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. The analysis of the spin relaxation shows an important participation of quantum tunnelling, Raman, direct and local-mode mechanisms which depend on temperature and the external field conditions. The calculation of spin-phonon coupling constants for the vibrational modes shows that the first vibrational mode, despite having a low spin-phonon constant, is the most efficient process for the spin relaxation at low temperatures. In such conditions, vibrational modes with higher spin-phonon coupling constants are not populated. Additionally, the vibrational energy of this first mode is in excellent agreement with the experimental fitted value obtained from the local-mode mechanism. |
Note: | Reproducció del document publicat a: https://doi.org/10.1002/chem.202102603 |
It is part of: | Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447 |
URI: | http://hdl.handle.net/2445/195270 |
Related resource: | https://doi.org/10.1002/chem.202102603 |
ISSN: | 0947-6539 |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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